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ASINEX-ZINC04295413

 MMsINC code: MMs00323239
Type: Neutral
Formula: C12H7N5OS
SMILES:   S1c2n(N=C1c1ncccc1)c(nn2)-c1occc1
InChI:   InChI=1/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H

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Potential Energy
Epot(MMFF94)=83.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.288 g/mol  logS: -4.56345  SlogP: 2.2487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00193015  Sterimol/B1: 2.25465  Sterimol/B2: 2.36289  Sterimol/B3: 2.98435
  Sterimol/B4: 6.80061  Sterimol/L: 14.8051 
 
 Surface and Volume Properties
  Accessible surface: 464.413  Positive charged surface: 223.204  Negative charged surface: 241.209  Volume: 228.125
  Hydrophobic surface: 363.72  Hydrophilic surface: 100.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.